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Geometry for C4H10O (Methyl propyl ether) 1A' C2

1910171554
InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3 INChIKey=VNKYTQGIUYNRMY-UHFFFAOYSA-N

TPSSh/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3300 0.6445 0.0000   2.4061 -0.2335 0.0000
O2 -1.2720 -0.2932 0.0000   1.2025 0.5079 0.0000
C3 0.0000 0.3374 0.0000   0.0581 -0.3324 0.0000
C4 1.0746 -0.7430 0.0000   -1.1865 0.5468 0.0000
C5 2.4905 -0.1562 0.0000   -2.4802 -0.2750 0.0000
H6 -3.2623 0.0746 0.0000   3.2264 0.4884 0.0000
H7 -2.3015 1.2897 0.8934   2.4892 -0.8740 0.8934
H8 -2.3015 1.2897 -0.8934   2.4892 -0.8740 -0.8934
H9 0.1038 0.9857 0.8887   0.0675 -0.9888 0.8887
H10 0.1038 0.9857 -0.8887   0.0675 -0.9888 -0.8887
H11 0.9264 -1.3793 -0.8808   -1.1501 1.1991 -0.8808
H12 0.9264 -1.3793 0.8808   -1.1501 1.1991 0.8808
H13 2.6634 0.4670 0.8858   -2.5432 -0.9188 0.8858
H14 2.6634 0.4670 -0.8858   -2.5432 -0.9188 -0.8858
H15 3.2437 -0.9513 0.0000   -3.3590 0.3784 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4137 2.3501 3.6764 4.8865 1.0927 1.1024 1.1024 2.6133 2.6133 3.9338 3.9338 5.0745 5.0745 5.7976
O2 1.4137 1.4198 2.3894 3.7650 2.0240 2.0889 2.0889 2.0781 2.0781 2.6054 2.6054 4.1050 4.1050 4.5634
C3 2.3501 1.4198 1.5238 2.5390 3.2729 2.6461 2.6461 1.1049 1.1049 2.1403 2.1403 2.8099 2.8099 3.4903
C4 3.6764 2.3894 1.5238 1.5327 4.4133 4.0408 4.0408 2.1727 2.1727 1.0967 1.0967 2.1847 2.1847 2.1791
C5 4.8865 3.7650 2.5390 1.5327 5.7575 5.0845 5.0845 2.7911 2.7911 2.1721 2.1721 1.0968 1.0968 1.0951
H6 1.0927 2.0240 3.2729 4.4133 5.7575 1.7882 1.7882 3.5987 3.5987 4.5205 4.5205 6.0044 6.0044 6.5864
H7 1.1024 2.0889 2.6461 4.0408 5.0845 1.7882 1.7868 2.4244 3.0089 4.5486 4.1884 5.0326 5.3379 6.0472
H8 1.1024 2.0889 2.6461 4.0408 5.0845 1.7882 1.7868 3.0089 2.4244 4.1884 4.5486 5.3379 5.0326 6.0472
H9 2.6133 2.0781 1.1049 2.1727 2.7911 3.5987 2.4244 3.0089 1.7775 3.0661 2.5040 2.6117 3.1575 3.7948
H10 2.6133 2.0781 1.1049 2.1727 2.7911 3.5987 3.0089 2.4244 1.7775 2.5040 3.0661 3.1575 2.6117 3.7948
H11 3.9338 2.6054 2.1403 1.0967 2.1721 4.5205 4.5486 4.1884 3.0661 2.5040 1.7616 3.0899 2.5350 2.5157
H12 3.9338 2.6054 2.1403 1.0967 2.1721 4.5205 4.1884 4.5486 2.5040 3.0661 1.7616 2.5350 3.0899 2.5157
H13 5.0745 4.1050 2.8099 2.1847 1.0968 6.0044 5.0326 5.3379 2.6117 3.1575 3.0899 2.5350 1.7717 1.7700
H14 5.0745 4.1050 2.8099 2.1847 1.0968 6.0044 5.3379 5.0326 3.1575 2.6117 2.5350 3.0899 1.7717 1.7700
H15 5.7976 4.5634 3.4903 2.1791 1.0951 6.5864 6.0472 6.0472 3.7948 3.7948 2.5157 2.5157 1.7700 1.7700
Maximum atom distance is 6.5864Å between atoms H6 and H15.
picture of Methyl propyl ether
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 C3 112.076 O2 C3 C4 108.474
C3 C4 C5 112.337
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 107.014 O2 C1 H7 111.648
O2 C1 H8 111.648 O2 C3 H9 110.167
O2 C3 H10 110.167 C3 C4 H11 108.425
C3 C4 H12 108.425 C4 C3 H9 110.472
C4 C3 H10 110.472 C4 C5 H13 111.296
C4 C5 H14 111.296 C4 C5 H15 110.943
C5 C4 H11 110.303 C5 C4 H12 110.303
H6 C1 H7 109.102 H6 C1 H8 109.102
H7 C1 H8 108.275 H9 C3 H10 107.092
H11 C4 H12 106.866 H13 C5 H14 107.730
H13 C5 H15 107.702 H14 C5 H15 107.702

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.